3-[2-(dimethylamino)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-8-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

• ChemBase编号: 388016
• 分子式: C28H38N4O4
• 平均质量: 494.62572
• 单一同位素质量: 494.28930572
• SMILES: N1(C(=O)N(C2(C1=O)CCN(CC2)Cc1cc(OC)ccc1)CCc1ccc(cc1)OC)CCN(C)C
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)N(C(=O)C21CCN(CC2)Cc1cccc(c1)OC)CCN(C)C
• InChI: InChI=1S/C28H38N4O4/c1-29(2)18-19-31-26(33)28(32(27(31)34)15-12-22-8-10-24(35-3)11-9-22)13-16-30(17-14-28)21-23-6-5-7-25(20-23)36-4/h5-11,20H,12-19,21H2,1-4H3
• InChIKey: QKEKNXSUKKBTJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(dimethylamino)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-8-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• IUPAC传统名: 3-[2-(dimethylamino)ethyl]-1-[2-(4-methoxyphenyl)ethyl]-8-[(3-methoxyphenyl)methyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione
• 别名: 3-[2-(dimethylamino)ethyl]-8-(3-methoxybenzyl)-1-[2-(4-methoxyphenyl)ethyl]-1,3,8-triazaspiro[4.5]decane-2,4-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.0564632
• LogD (pH = 7.4): 0.44588602
• Log P: 2.6929944
• 摩尔折射率: 141.2561 cm^3
• 极化性: 54.748714 Å^3
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.37
• LOG S: -2.48
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 7